3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester structure

3D Mol Similar

3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester

Iupac Name：6-(trifluoromethyl)-1H-quinolin-4-one

CAS No.：49713-51-1

Molecular Weight：213.159

Modify Date.：2022-03-15

Request For Quotation

1. Names and Identifiers

1.1 Name: 3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester
1.2 Synonyms: (4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate 1-[[3-(4-Methyl-1-piperazinylmethyl)benzoyloxy]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one CHEMBL316191

1.3 CAS No.: 49713-51-1

1.4 CID: 2775135

1.5 Molecular Formula: C₈H₁₄N₂O₃ (isomer)

1.6 Inchi: InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)

1.7 InChkey: CEIVPELVRVTMJW-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC2=C(C=C1C(F)(F)F)C(=O)C=CN2

1.9 Isomers Smiles: C1=CC2=C(C=C1C(F)(F)F)C(=O)C=CN2

2. Properties

3.1 Density: 1.335

3.1 Melting point: 265 °C

3.1 Refractive index: 1.509

3.1 Flash Point: 103 °C

3.1 Precise Quality: 213.040146

3.1 PSA: 33.12000

3.1 logP: 2.95920

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Hazard Class: IRRITANT

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：213.159g/mol
Molecular Formula：C_₈H_₁₄N_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：213.04014830
Monoisotopic Mass：213.04014830
Complexity：298
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：29.1
Heavy Atom Count：15
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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